ethyl 2-[6-[[7-[3-(aminomethyl)phenyl]-2-(benzamidomethyl)-1-benzofuran-5-yl]methoxy]cyclohexa-1,5-dien-1-yl]acetate

C34H34N2O5 — CID 170053674

About ethyl 2-[6-[[7-[3-(aminomethyl)phenyl]-2-(benzamidomethyl)-1-benzofuran-5-yl]methoxy]cyclohexa-1,5-dien-1-yl]acetate

ethyl 2-[6-[[7-[3-(aminomethyl)phenyl]-2-(benzamidomethyl)-1-benzofuran-5-yl]methoxy]cyclohexa-1,5-dien-1-yl]acetate (PubChem CID 170053674) has the molecular formula C34H34N2O5 and a molecular weight of 550.66 g/mol. Its IUPAC name is ethyl 2-[6-[[7-[3-(aminomethyl)phenyl]-2-(benzamidomethyl)-1-benzofuran-5-yl]methoxy]cyclohexa-1,5-dien-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[6-[[7-[3-(aminomethyl)phenyl]-2-(benzamidomethyl)-1-benzofuran-5-yl]methoxy]cyclohexa-1,5-dien-1-yl]acetate
• PubChem CID: 170053674
• Molecular Formula: C34H34N2O5
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.25
• IUPAC Name: ethyl 2-[6-[[7-[3-(aminomethyl)phenyl]-2-(benzamidomethyl)-1-benzofuran-5-yl]methoxy]cyclohexa-1,5-dien-1-yl]acetate
• SMILES: CCOC(=O)CC1=CCCC=C1OCc1cc(-c2cccc(CN)c2)c2oc(CNC(=O)c3ccccc3)cc2c1
• InChI: InChI=1S/C34H34N2O5/c1-2-39-32(37)19-27-12-6-7-14-31(27)40-22-24-16-28-18-29(21-36-34(38)25-10-4-3-5-11-25)41-33(28)30(17-24)26-13-8-9-23(15-26)20-35/h3-5,8-18H,2,6-7,19-22,35H2,1H3,(H,36,38)
• InChIKey: NPUKGLNHDDIIJP-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 103.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[[7-[3-(aminomethyl)phenyl]-2-(benzamidomethyl)-1-benzofuran-5-yl]methoxy]cyclohexa-1,5-dien-1-yl]acetate?

The IUPAC name of ethyl 2-[6-[[7-[3-(aminomethyl)phenyl]-2-(benzamidomethyl)-1-benzofuran-5-yl]methoxy]cyclohexa-1,5-dien-1-yl]acetate (CID 170053674) is ethyl 2-[6-[[7-[3-(aminomethyl)phenyl]-2-(benzamidomethyl)-1-benzofuran-5-yl]methoxy]cyclohexa-1,5-dien-1-yl]acetate.

What is the SMILES notation for ethyl 2-[6-[[7-[3-(aminomethyl)phenyl]-2-(benzamidomethyl)-1-benzofuran-5-yl]methoxy]cyclohexa-1,5-dien-1-yl]acetate?

The canonical SMILES for ethyl 2-[6-[[7-[3-(aminomethyl)phenyl]-2-(benzamidomethyl)-1-benzofuran-5-yl]methoxy]cyclohexa-1,5-dien-1-yl]acetate is CCOC(=O)CC1=CCCC=C1OCc1cc(-c2cccc(CN)c2)c2oc(CNC(=O)c3ccccc3)cc2c1.

What is the InChIKey of ethyl 2-[6-[[7-[3-(aminomethyl)phenyl]-2-(benzamidomethyl)-1-benzofuran-5-yl]methoxy]cyclohexa-1,5-dien-1-yl]acetate?

The InChIKey is NPUKGLNHDDIIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O5/c1-2-39-32(37)19-27-12-6-7-14-31(27)40-22-24-16-28-18-29(21-36-34(38)25-10-4-3-5-11-25)41-33(28)30(17-24)26-13-8-9-23(15-26)20-35/h3-5,8-18H,2,6-7,19-22,35H2,1H3,(H,36,38).

What are the key properties of ethyl 2-[6-[[7-[3-(aminomethyl)phenyl]-2-(benzamidomethyl)-1-benzofuran-5-yl]methoxy]cyclohexa-1,5-dien-1-yl]acetate?

ethyl 2-[6-[[7-[3-(aminomethyl)phenyl]-2-(benzamidomethyl)-1-benzofuran-5-yl]methoxy]cyclohexa-1,5-dien-1-yl]acetate has a molecular weight of 550.66 g/mol, XLogP of 6.56, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[6-[[7-[3-(aminomethyl)phenyl]-2-(benzamidomethyl)-1-benzofuran-5-yl]methoxy]cyclohexa-1,5-dien-1-yl]acetate is sourced from PubChem (CID 170053674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).